Hydrogen shifts in [W(eta-C5H5)(2)(CH3)](+); a density functional study

Authors
Green, JC Jardine, CN
Citation
Jc. Green et Cn. Jardine, Hydrogen shifts in [W(eta-C5H5)(2)(CH3)](+); a density functional study, J CHEM S DA, (3), 2001, pp. 274-276
Citations number
15
Categorie Soggetti
Inorganic & Nuclear Chemistry
Journal title
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
ISSN journal
14727773 → ACNP
Issue
3
Year of publication
2001
Pages
274 - 276
Database
ISI
SICI code
1472-7773(2001):3<274:HSI[AD>2.0.ZU;2-6
Abstract
1,2-Hydrogen shifts in [W(eta -C5H5)(2)(CH3)](+) have been shown to proceed via a hydridocarbene intermediate and an agostic methyl complex. The energ y difference between the two is estimated as 42 kJ mol(-1) with the hydrido carbene being the more stable. Calculations on the two phosphine adducts [W (eta -C5H5)(2)(H)(CH2PH3)](+) and [W(eta -C5H5)(2)(CH3)(PH3)](+) confirm th e latter to be the thermodynamic product of the reaction.